Identification
- Generic Name
- 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide
- DrugBank Accession Number
- DB03509
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide (DB03509)
- Weight
- Average: 283.712
Monoisotopic: 283.051239664 - Chemical Formula
- C15H10ClN3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPoly [ADP-ribose] polymerase 1 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your softwareAmbroxol The risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide is combined with Bupivacaine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinoxalines
- Alternative Parents
- Chlorobenzenes / Pyrazines / Aryl chlorides / Heteroaromatic compounds / Primary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organochlorides show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Chlorobenzene / Halobenzene / Heteroaromatic compound show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FLYGLPYJEQPCFY-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
- IUPAC Name
- 3-(4-chlorophenyl)quinoxaline-5-carboxamide
- SMILES
- NC(=O)C1=CC=CC2=NC=C(N=C12)C1=CC=C(Cl)C=C1
References
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0119 mg/mL ALOGPS logP 2.69 ALOGPS logP 2.79 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 14.1 Chemaxon pKa (Strongest Basic) 0.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.87 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 76.1 m3·mol-1 Chemaxon Polarizability 28.69 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9778 Caco-2 permeable + 0.5861 P-glycoprotein substrate Non-substrate 0.7648 P-glycoprotein inhibitor I Non-inhibitor 0.8714 P-glycoprotein inhibitor II Non-inhibitor 0.9424 Renal organic cation transporter Non-inhibitor 0.8411 CYP450 2C9 substrate Non-substrate 0.8873 CYP450 2D6 substrate Non-substrate 0.8622 CYP450 3A4 substrate Non-substrate 0.573 CYP450 1A2 substrate Inhibitor 0.8602 CYP450 2C9 inhibitor Inhibitor 0.6504 CYP450 2D6 inhibitor Non-inhibitor 0.9534 CYP450 2C19 inhibitor Non-inhibitor 0.5798 CYP450 3A4 inhibitor Non-inhibitor 0.8837 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5414 Ames test Non AMES toxic 0.5109 Carcinogenicity Non-carcinogens 0.8733 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.0209 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9948 hERG inhibition (predictor II) Non-inhibitor 0.7874
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00lr-1290000000-da001741e4ac3bd742e4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-0090000000-28c9914c9143633defc1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-9060000000-df47614f1b1804d6682a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-0090000000-fb02b9da26124fd3d81d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1090000000-9989a96081658c1e269b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-88ac20b0789957031140 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-92a5988ad15e46310590 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.81349 predictedDeepCCS 1.0 (2019) [M+H]+ 166.20174 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.26492 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
- Gene Name
- PARP1
- Uniprot ID
- P09874
- Uniprot Name
- Poly [ADP-ribose] polymerase 1
- Molecular Weight
- 113082.945 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52